# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.177553474903107*${_u_distance}
variable latticeconst_converted equal 5.177553474903107*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17755347490311
Lattice spacing in x,y,z = 5.1775535 5.1775535 5.1775535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (51.775535 51.775535 51.775535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138794.986579765    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138794.986579765*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138794.986579765 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_800412945727_005#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -27174.069   -27174.069   -27435.814   -27435.814       253.15       253.15    138794.99    138794.99    2014.2986    2014.2986 
    1000   -26890.654   -26890.654   -27163.417   -27163.417    263.80643    263.80643    139241.95    139241.95   -153.82706   -153.82706 
Loop time of 7.95964 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.855 ns/day, 2.211 hours/ns, 125.634 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6096     | 7.6096     | 7.6096     |   0.0 | 95.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041003   | 0.041003   | 0.041003   |   0.0 |  0.52
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.27902    | 0.27902    | 0.27902    |   0.0 |  3.51
Other   |            | 0.03       |            |       |  0.38

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -26890.654   -26890.654   -27163.417   -27163.417    263.80643    263.80643    139241.95    139241.95   -153.82706   -153.82706 
    2000   -26919.476   -26919.476    -27174.84    -27174.84    246.97885    246.97885    139256.45    139256.45   -495.88855   -495.88855 
Loop time of 9.08515 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.510 ns/day, 2.524 hours/ns, 110.070 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7262     | 8.7262     | 8.7262     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041841   | 0.041841   | 0.041841   |   0.0 |  0.46
Output  | 8.27e-05   | 8.27e-05   | 8.27e-05   |   0.0 |  0.00
Modify  | 0.28624    | 0.28624    | 0.28624    |   0.0 |  3.15
Other   |            | 0.03079    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285062.0 ave      285062 max      285062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285062
Ave neighs/atom = 35.632750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -26919.476   -26919.476    -27174.84    -27174.84    246.97885    246.97885    139256.45    139256.45   -495.88855   -495.88855 
    3000   -26903.425   -26903.425   -27163.408   -27163.408     251.4462     251.4462    139228.04    139228.04   -137.75931   -137.75931 
Loop time of 8.72377 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.904 ns/day, 2.423 hours/ns, 114.629 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3794     | 8.3794     | 8.3794     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039598   | 0.039598   | 0.039598   |   0.0 |  0.45
Output  | 5.4e-05    | 5.4e-05    | 5.4e-05    |   0.0 |  0.00
Modify  | 0.27543    | 0.27543    | 0.27543    |   0.0 |  3.16
Other   |            | 0.02927    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284458.0 ave      284458 max      284458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284458
Ave neighs/atom = 35.557250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -26903.425   -26903.425   -27163.408   -27163.408     251.4462     251.4462    139228.04    139228.04   -137.75931   -137.75931 
    4000   -26913.775   -26913.775   -27168.932   -27168.932    246.77888    246.77888    139208.63    139208.63   -27.871119   -27.871119 
Loop time of 8.56405 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.089 ns/day, 2.379 hours/ns, 116.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.222      | 8.222      | 8.222      |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039105   | 0.039105   | 0.039105   |   0.0 |  0.46
Output  | 5.52e-05   | 5.52e-05   | 5.52e-05   |   0.0 |  0.00
Modify  | 0.27402    | 0.27402    | 0.27402    |   0.0 |  3.20
Other   |            | 0.02891    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284616.0 ave      284616 max      284616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284616
Ave neighs/atom = 35.577000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -26913.775   -26913.775   -27168.932   -27168.932    246.77888    246.77888    139208.63    139208.63   -27.871119   -27.871119 
    5000   -26908.398   -26908.398    -27164.52    -27164.52    247.71096    247.71096    139246.68    139246.68   -314.08269   -314.08269 
Loop time of 8.85133 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.761 ns/day, 2.459 hours/ns, 112.977 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4993     | 8.4993     | 8.4993     |   0.0 | 96.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041043   | 0.041043   | 0.041043   |   0.0 |  0.46
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.2808     | 0.2808     | 0.2808     |   0.0 |  3.17
Other   |            | 0.03014    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284774.0 ave      284774 max      284774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284774
Ave neighs/atom = 35.596750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 256.505643603803, Press = 205.175273599466
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -26908.398   -26908.398    -27164.52    -27164.52    247.71096    247.71096    139246.68    139246.68   -314.08269   -314.08269 
    6000   -26907.691   -26907.691   -27168.224   -27168.224    251.97768    251.97768    139242.34    139242.34   -245.32654   -245.32654 
Loop time of 8.81661 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.800 ns/day, 2.449 hours/ns, 113.422 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4623     | 8.4623     | 8.4623     |   0.0 | 95.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040377   | 0.040377   | 0.040377   |   0.0 |  0.46
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.28417    | 0.28417    | 0.28417    |   0.0 |  3.22
Other   |            | 0.02975    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284646.0 ave      284646 max      284646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284646
Ave neighs/atom = 35.580750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.687835379161, Press = 15.5567501623338
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -26907.691   -26907.691   -27168.224   -27168.224    251.97768    251.97768    139242.34    139242.34   -245.32654   -245.32654 
    7000   -26914.365   -26914.365   -27165.205   -27165.205    242.60318    242.60318    139319.99    139319.99   -875.13809   -875.13809 
Loop time of 8.46923 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.202 ns/day, 2.353 hours/ns, 118.075 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1264     | 8.1264     | 8.1264     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039052   | 0.039052   | 0.039052   |   0.0 |  0.46
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27497    | 0.27497    | 0.27497    |   0.0 |  3.25
Other   |            | 0.02881    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284822.0 ave      284822 max      284822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284822
Ave neighs/atom = 35.602750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.228822641913, Press = -1.01539706829936
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -26914.365   -26914.365   -27165.205   -27165.205    242.60318    242.60318    139319.99    139319.99   -875.13809   -875.13809 
    8000   -26903.417   -26903.417   -27169.315   -27169.315    257.16668    257.16668    139250.67    139250.67   -163.07372   -163.07372 
Loop time of 8.75837 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.865 ns/day, 2.433 hours/ns, 114.177 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4073     | 8.4073     | 8.4073     |   0.0 | 95.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039715   | 0.039715   | 0.039715   |   0.0 |  0.45
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.28171    | 0.28171    | 0.28171    |   0.0 |  3.22
Other   |            | 0.02959    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284724.0 ave      284724 max      284724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284724
Ave neighs/atom = 35.590500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113617468181, Press = -6.92266087152344
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -26903.417   -26903.417   -27169.315   -27169.315    257.16668    257.16668    139250.67    139250.67   -163.07372   -163.07372 
    9000   -26913.452   -26913.452    -27178.46    -27178.46    256.30646    256.30646    139119.19    139119.19    669.19834    669.19834 
Loop time of 8.53001 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.129 ns/day, 2.369 hours/ns, 117.233 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1856     | 8.1856     | 8.1856     |   0.0 | 95.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039083   | 0.039083   | 0.039083   |   0.0 |  0.46
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27628    | 0.27628    | 0.27628    |   0.0 |  3.24
Other   |            | 0.02899    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284256.0 ave      284256 max      284256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284256
Ave neighs/atom = 35.532000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104550015641, Press = 3.48685347268574
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -26913.452   -26913.452    -27178.46    -27178.46    256.30646    256.30646    139119.19    139119.19    669.19834    669.19834 
   10000   -26906.995   -26906.995   -27168.039   -27168.039    252.47152    252.47152    139264.89    139264.89   -373.60451   -373.60451 
Loop time of 8.53005 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.129 ns/day, 2.369 hours/ns, 117.233 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1855     | 8.1855     | 8.1855     |   0.0 | 95.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039009   | 0.039009   | 0.039009   |   0.0 |  0.46
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27676    | 0.27676    | 0.27676    |   0.0 |  3.24
Other   |            | 0.02874    |            |       |  0.34

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284390.0 ave      284390 max      284390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284390
Ave neighs/atom = 35.548750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.218606523529, Press = 3.68460071392741
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -26906.995   -26906.995   -27168.039   -27168.039    252.47152    252.47152    139264.89    139264.89   -373.60451   -373.60451 
   11000   -26913.841   -26913.841   -27169.784   -27169.784    247.53854    247.53854    139235.47    139235.47   -324.51424   -324.51424 
Loop time of 8.04817 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.735 ns/day, 2.236 hours/ns, 124.252 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7202     | 7.7202     | 7.7202     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036963   | 0.036963   | 0.036963   |   0.0 |  0.46
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.26432    | 0.26432    | 0.26432    |   0.0 |  3.28
Other   |            | 0.02666    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284632.0 ave      284632 max      284632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284632
Ave neighs/atom = 35.579000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.061707730977, Press = -1.10783062128769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -26913.841   -26913.841   -27169.784   -27169.784    247.53854    247.53854    139235.47    139235.47   -324.51424   -324.51424 
   12000   -26907.043   -26907.043   -27170.049   -27170.049    254.36965    254.36965     139100.4     139100.4    886.70037    886.70037 
Loop time of 7.95519 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.861 ns/day, 2.210 hours/ns, 125.704 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.63       | 7.63       | 7.63       |   0.0 | 95.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036325   | 0.036325   | 0.036325   |   0.0 |  0.46
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26273    | 0.26273    | 0.26273    |   0.0 |  3.30
Other   |            | 0.02608    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284664.0 ave      284664 max      284664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284664
Ave neighs/atom = 35.583000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096305089216, Press = 0.695880605324517
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -26907.043   -26907.043   -27170.049   -27170.049    254.36965    254.36965     139100.4     139100.4    886.70037    886.70037 
   13000   -26909.374   -26909.374   -27172.026   -27172.026    254.02731    254.02731    139141.62    139141.62     493.7874     493.7874 
Loop time of 7.3473 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.759 ns/day, 2.041 hours/ns, 136.105 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0405     | 7.0405     | 7.0405     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034769   | 0.034769   | 0.034769   |   0.0 |  0.47
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.24926    | 0.24926    | 0.24926    |   0.0 |  3.39
Other   |            | 0.02276    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284572.0 ave      284572 max      284572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284572
Ave neighs/atom = 35.571500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997035186117, Press = 2.45704479668226
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -26909.374   -26909.374   -27172.026   -27172.026    254.02731    254.02731    139141.62    139141.62     493.7874     493.7874 
   14000   -26909.167   -26909.167   -27170.267   -27170.267    252.52596    252.52596    139130.44    139130.44    636.37442    636.37442 
Loop time of 7.24858 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.958 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.945      | 6.945      | 6.945      |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034468   | 0.034468   | 0.034468   |   0.0 |  0.48
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24719    | 0.24719    | 0.24719    |   0.0 |  3.41
Other   |            | 0.02186    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284830.0 ave      284830 max      284830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284830
Ave neighs/atom = 35.603750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028844998163, Press = 3.13624838984769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -26909.167   -26909.167   -27170.267   -27170.267    252.52596    252.52596    139130.44    139130.44    636.37442    636.37442 
   15000   -26913.511   -26913.511    -27170.36    -27170.36     248.4154     248.4154    139266.44    139266.44   -436.15564   -436.15564 
Loop time of 7.25612 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.907 ns/day, 2.016 hours/ns, 137.815 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9526     | 6.9526     | 6.9526     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03445    | 0.03445    | 0.03445    |   0.0 |  0.47
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24713    | 0.24713    | 0.24713    |   0.0 |  3.41
Other   |            | 0.02192    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284668.0 ave      284668 max      284668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284668
Ave neighs/atom = 35.583500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058679458272, Press = 1.27566635259833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -26913.511   -26913.511    -27170.36    -27170.36     248.4154     248.4154    139266.44    139266.44   -436.15564   -436.15564 
   16000   -26907.563   -26907.563   -27165.059   -27165.059    249.04061    249.04061    139340.44    139340.44   -949.47839   -949.47839 
Loop time of 7.26256 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.897 ns/day, 2.017 hours/ns, 137.692 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9576     | 6.9576     | 6.9576     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034771   | 0.034771   | 0.034771   |   0.0 |  0.48
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24788    | 0.24788    | 0.24788    |   0.0 |  3.41
Other   |            | 0.02232    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284394.0 ave      284394 max      284394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284394
Ave neighs/atom = 35.549250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042245935387, Press = 1.0345157880575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -26907.563   -26907.563   -27165.059   -27165.059    249.04061    249.04061    139340.44    139340.44   -949.47839   -949.47839 
   17000   -26914.837   -26914.837    -27173.29    -27173.29    249.96662    249.96662    139220.92    139220.92   -114.53734   -114.53734 
Loop time of 7.24935 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.918 ns/day, 2.014 hours/ns, 137.943 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9448     | 6.9448     | 6.9448     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034867   | 0.034867   | 0.034867   |   0.0 |  0.48
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24757    | 0.24757    | 0.24757    |   0.0 |  3.42
Other   |            | 0.0221     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284338.0 ave      284338 max      284338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284338
Ave neighs/atom = 35.542250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.960844363435, Press = -1.42901694847931
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -26914.837   -26914.837    -27173.29    -27173.29    249.96662    249.96662    139220.92    139220.92   -114.53734   -114.53734 
   18000   -26915.676   -26915.676    -27169.48    -27169.48    245.46985    245.46985    139104.04    139104.04    702.60377    702.60377 
Loop time of 7.24043 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.933 ns/day, 2.011 hours/ns, 138.113 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9367     | 6.9367     | 6.9367     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03457    | 0.03457    | 0.03457    |   0.0 |  0.48
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.24718    | 0.24718    | 0.24718    |   0.0 |  3.41
Other   |            | 0.02195    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284548.0 ave      284548 max      284548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284548
Ave neighs/atom = 35.568500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.921515806666, Press = -0.704482972273776
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -26915.676   -26915.676    -27169.48    -27169.48    245.46985    245.46985    139104.04    139104.04    702.60377    702.60377 
   19000    -26909.13    -26909.13   -27166.393   -27166.393     248.8155     248.8155    139169.75    139169.75    270.98975    270.98975 
Loop time of 7.25727 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.905 ns/day, 2.016 hours/ns, 137.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9535     | 6.9535     | 6.9535     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034621   | 0.034621   | 0.034621   |   0.0 |  0.48
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24709    | 0.24709    | 0.24709    |   0.0 |  3.40
Other   |            | 0.02204    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285110.0 ave      285110 max      285110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285110
Ave neighs/atom = 35.638750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910279226085, Press = 1.67776268162844
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -26909.13    -26909.13   -27166.393   -27166.393     248.8155     248.8155    139169.75    139169.75    270.98975    270.98975 
   20000    -26908.91    -26908.91   -27173.237   -27173.237     255.6469     255.6469     139240.6     139240.6   -215.84053   -215.84053 
Loop time of 7.2647 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.893 ns/day, 2.018 hours/ns, 137.652 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9613     | 6.9613     | 6.9613     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03442    | 0.03442    | 0.03442    |   0.0 |  0.47
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.24703    | 0.24703    | 0.24703    |   0.0 |  3.40
Other   |            | 0.02188    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285098.0 ave      285098 max      285098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285098
Ave neighs/atom = 35.637250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.891469518503, Press = 1.59091964962278
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -26908.91    -26908.91   -27173.237   -27173.237     255.6469     255.6469     139240.6     139240.6   -215.84053   -215.84053 
   21000   -26906.143   -26906.143   -27177.415   -27177.415    262.36493    262.36493    139199.57    139199.57     266.4298     266.4298 
Loop time of 7.25036 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.917 ns/day, 2.014 hours/ns, 137.924 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9472     | 6.9472     | 6.9472     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034455   | 0.034455   | 0.034455   |   0.0 |  0.48
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24677    | 0.24677    | 0.24677    |   0.0 |  3.40
Other   |            | 0.02188    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284374.0 ave      284374 max      284374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284374
Ave neighs/atom = 35.546750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.885023272422, Press = 1.14900225028024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -26906.143   -26906.143   -27177.415   -27177.415    262.36493    262.36493    139199.57    139199.57     266.4298     266.4298 
   22000   -26912.933   -26912.933   -27177.191   -27177.191    255.58135    255.58135    139187.78    139187.78    199.80917    199.80917 
Loop time of 7.25428 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.910 ns/day, 2.015 hours/ns, 137.850 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9507     | 6.9507     | 6.9507     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034419   | 0.034419   | 0.034419   |   0.0 |  0.47
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24735    | 0.24735    | 0.24735    |   0.0 |  3.41
Other   |            | 0.02182    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284026.0 ave      284026 max      284026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284026
Ave neighs/atom = 35.503250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864292085641, Press = 2.11005668570941
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -26912.933   -26912.933   -27177.191   -27177.191    255.58135    255.58135    139187.78    139187.78    199.80917    199.80917 
   23000   -26906.524   -26906.524   -27169.887   -27169.887    254.71517    254.71517    139377.27    139377.27   -1112.4768   -1112.4768 
Loop time of 7.26297 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.896 ns/day, 2.017 hours/ns, 137.685 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9586     | 6.9586     | 6.9586     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034577   | 0.034577   | 0.034577   |   0.0 |  0.48
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.2478     | 0.2478     | 0.2478     |   0.0 |  3.41
Other   |            | 0.022      |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284278.0 ave      284278 max      284278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284278
Ave neighs/atom = 35.534750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863496465378, Press = 1.40508088034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -26906.524   -26906.524   -27169.887   -27169.887    254.71517    254.71517    139377.27    139377.27   -1112.4768   -1112.4768 
   24000   -26903.673   -26903.673    -27166.57    -27166.57    254.26367    254.26367    139310.93    139310.93   -659.60173   -659.60173 
Loop time of 7.25876 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.903 ns/day, 2.016 hours/ns, 137.765 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9542     | 6.9542     | 6.9542     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034501   | 0.034501   | 0.034501   |   0.0 |  0.48
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24801    | 0.24801    | 0.24801    |   0.0 |  3.42
Other   |            | 0.02204    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283866.0 ave      283866 max      283866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283866
Ave neighs/atom = 35.483250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.881433693257, Press = 0.544227385160633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -26903.673   -26903.673    -27166.57    -27166.57    254.26367    254.26367    139310.93    139310.93   -659.60173   -659.60173 
   25000   -26911.461   -26911.461   -27173.806   -27173.806     253.7302     253.7302    139221.77    139221.77   -12.883739   -12.883739 
Loop time of 7.25903 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.902 ns/day, 2.016 hours/ns, 137.759 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9555     | 6.9555     | 6.9555     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034478   | 0.034478   | 0.034478   |   0.0 |  0.47
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24705    | 0.24705    | 0.24705    |   0.0 |  3.40
Other   |            | 0.022      |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284522.0 ave      284522 max      284522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284522
Ave neighs/atom = 35.565250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.884841397962, Press = 0.593090849884252
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -26911.461   -26911.461   -27173.806   -27173.806     253.7302     253.7302    139221.77    139221.77   -12.883739   -12.883739 
   26000   -26907.014   -26907.014   -27172.744   -27172.744    257.00384    257.00384    139222.29    139222.29   -37.953677   -37.953677 
Loop time of 7.24811 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.967 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9447     | 6.9447     | 6.9447     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0344     | 0.0344     | 0.0344     |   0.0 |  0.47
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24707    | 0.24707    | 0.24707    |   0.0 |  3.41
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284184.0 ave      284184 max      284184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284184
Ave neighs/atom = 35.523000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.872112804727, Press = -0.297230318252807
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -26907.014   -26907.014   -27172.744   -27172.744    257.00384    257.00384    139222.29    139222.29   -37.953677   -37.953677 
   27000   -26912.912   -26912.912   -27171.367   -27171.367    249.96785    249.96785    139133.11    139133.11    571.10463    571.10463 
Loop time of 7.24829 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.964 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9442     | 6.9442     | 6.9442     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034605   | 0.034605   | 0.034605   |   0.0 |  0.48
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24751    | 0.24751    | 0.24751    |   0.0 |  3.41
Other   |            | 0.02194    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284312.0 ave      284312 max      284312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284312
Ave neighs/atom = 35.539000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.838926001972, Press = 0.498696214042375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -26912.912   -26912.912   -27171.367   -27171.367    249.96785    249.96785    139133.11    139133.11    571.10463    571.10463 
   28000   -26908.647   -26908.647   -27172.247   -27172.247    254.94437    254.94437    139134.63    139134.63    617.82081    617.82081 
Loop time of 7.2488 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.919 ns/day, 2.014 hours/ns, 137.954 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9457     | 6.9457     | 6.9457     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03439    | 0.03439    | 0.03439    |   0.0 |  0.47
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.24681    | 0.24681    | 0.24681    |   0.0 |  3.40
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284730.0 ave      284730 max      284730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284730
Ave neighs/atom = 35.591250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.855519281383, Press = 2.21239021147827
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -26908.647   -26908.647   -27172.247   -27172.247    254.94437    254.94437    139134.63    139134.63    617.82081    617.82081 
   29000   -26908.797   -26908.797   -27170.075   -27170.075    252.69919    252.69919    139269.84    139269.84   -444.33591   -444.33591 
Loop time of 7.23758 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.938 ns/day, 2.010 hours/ns, 138.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9339     | 6.9339     | 6.9339     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034511   | 0.034511   | 0.034511   |   0.0 |  0.48
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.24715    | 0.24715    | 0.24715    |   0.0 |  3.41
Other   |            | 0.02193    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284514.0 ave      284514 max      284514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284514
Ave neighs/atom = 35.564250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.846636974273, Press = 1.14347491799688
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -26908.797   -26908.797   -27170.075   -27170.075    252.69919    252.69919    139269.84    139269.84   -444.33591   -444.33591 
   30000   -26909.335   -26909.335   -27172.871   -27172.871    254.88186    254.88186    139246.03    139246.03   -182.38015   -182.38015 
Loop time of 7.25101 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.916 ns/day, 2.014 hours/ns, 137.912 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9472     | 6.9472     | 6.9472     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034691   | 0.034691   | 0.034691   |   0.0 |  0.48
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.24713    | 0.24713    | 0.24713    |   0.0 |  3.41
Other   |            | 0.022      |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284508.0 ave      284508 max      284508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284508
Ave neighs/atom = 35.563500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.840965536685, Press = 0.329748517699648
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -26909.335   -26909.335   -27172.871   -27172.871    254.88186    254.88186    139246.03    139246.03   -182.38015   -182.38015 
   31000   -26908.497   -26908.497   -27171.118   -27171.118    253.99729    253.99729    139273.19    139273.19   -393.55216   -393.55216 
Loop time of 7.25486 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.909 ns/day, 2.015 hours/ns, 137.839 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9511     | 6.9511     | 6.9511     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034661   | 0.034661   | 0.034661   |   0.0 |  0.48
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24712    | 0.24712    | 0.24712    |   0.0 |  3.41
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284270.0 ave      284270 max      284270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284270
Ave neighs/atom = 35.533750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.836646240733, Press = 0.545670201987921
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -26908.497   -26908.497   -27171.118   -27171.118    253.99729    253.99729    139273.19    139273.19   -393.55216   -393.55216 
   32000   -26910.406   -26910.406   -27170.165   -27170.165    251.22983    251.22983     139278.3     139278.3   -533.26824   -533.26824 
Loop time of 7.24538 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.925 ns/day, 2.013 hours/ns, 138.019 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.942      | 6.942      | 6.942      |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034481   | 0.034481   | 0.034481   |   0.0 |  0.48
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.24697    | 0.24697    | 0.24697    |   0.0 |  3.41
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284254.0 ave      284254 max      284254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284254
Ave neighs/atom = 35.531750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.825321578413, Press = 0.0400300036035583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -26910.406   -26910.406   -27170.165   -27170.165    251.22983    251.22983     139278.3     139278.3   -533.26824   -533.26824 
   33000   -26905.382   -26905.382   -27171.072   -27171.072     256.9654     256.9654    139114.58    139114.58    748.66961    748.66961 
Loop time of 7.24361 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.928 ns/day, 2.012 hours/ns, 138.053 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9406     | 6.9406     | 6.9406     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034445   | 0.034445   | 0.034445   |   0.0 |  0.48
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24672    | 0.24672    | 0.24672    |   0.0 |  3.41
Other   |            | 0.02184    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284488.0 ave      284488 max      284488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284488
Ave neighs/atom = 35.561000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.828754354162, Press = -0.220610726253414
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -26905.382   -26905.382   -27171.072   -27171.072     256.9654     256.9654    139114.58    139114.58    748.66961    748.66961 
   34000   -26909.627   -26909.627   -27172.162   -27172.162    253.91388    253.91388    139091.23    139091.23    900.51875    900.51875 
Loop time of 7.24396 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.927 ns/day, 2.012 hours/ns, 138.046 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9395     | 6.9395     | 6.9395     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034608   | 0.034608   | 0.034608   |   0.0 |  0.48
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24786    | 0.24786    | 0.24786    |   0.0 |  3.42
Other   |            | 0.02194    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284788.0 ave      284788 max      284788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284788
Ave neighs/atom = 35.598500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.846125852124, Press = 0.731444445299015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -26909.627   -26909.627   -27172.162   -27172.162    253.91388    253.91388    139091.23    139091.23    900.51875    900.51875 
   35000   -26908.271   -26908.271   -27169.448   -27169.448    252.60044    252.60044    139167.85    139167.85    332.22956    332.22956 
Loop time of 7.25736 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.905 ns/day, 2.016 hours/ns, 137.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9528     | 6.9528     | 6.9528     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034681   | 0.034681   | 0.034681   |   0.0 |  0.48
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24787    | 0.24787    | 0.24787    |   0.0 |  3.42
Other   |            | 0.02196    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284768.0 ave      284768 max      284768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284768
Ave neighs/atom = 35.596000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.836993132595, Press = 0.653253708995622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -26908.271   -26908.271   -27169.448   -27169.448    252.60044    252.60044    139167.85    139167.85    332.22956    332.22956 
   36000   -26906.087   -26906.087   -27170.382   -27170.382    255.61606    255.61606     139216.2     139216.2    44.387739    44.387739 
Loop time of 7.23817 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.937 ns/day, 2.011 hours/ns, 138.156 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9342     | 6.9342     | 6.9342     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034519   | 0.034519   | 0.034519   |   0.0 |  0.48
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.24761    | 0.24761    | 0.24761    |   0.0 |  3.42
Other   |            | 0.02185    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284762.0 ave      284762 max      284762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284762
Ave neighs/atom = 35.595250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.817160025416, Press = 0.881992202203213
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -26906.087   -26906.087   -27170.382   -27170.382    255.61606    255.61606     139216.2     139216.2    44.387739    44.387739 
   37000   -26911.782   -26911.782   -27172.342   -27172.342    252.00353    252.00353    139231.72    139231.72   -106.36834   -106.36834 
Loop time of 7.25498 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.909 ns/day, 2.015 hours/ns, 137.836 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9517     | 6.9517     | 6.9517     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03439    | 0.03439    | 0.03439    |   0.0 |  0.47
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24696    | 0.24696    | 0.24696    |   0.0 |  3.40
Other   |            | 0.02189    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284596.0 ave      284596 max      284596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284596
Ave neighs/atom = 35.574500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.855933253619, Press = 0.756680712586468
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -26911.782   -26911.782   -27172.342   -27172.342    252.00353    252.00353    139231.72    139231.72   -106.36834   -106.36834 
   38000   -26906.245   -26906.245    -27169.16    -27169.16    254.28166    254.28166    139326.46    139326.46   -750.48009   -750.48009 
Loop time of 7.26243 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.897 ns/day, 2.017 hours/ns, 137.695 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9587     | 6.9587     | 6.9587     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03446    | 0.03446    | 0.03446    |   0.0 |  0.47
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24728    | 0.24728    | 0.24728    |   0.0 |  3.40
Other   |            | 0.02198    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284478.0 ave      284478 max      284478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284478
Ave neighs/atom = 35.559750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889882180382, Press = 0.101165142937249
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -26906.245   -26906.245    -27169.16    -27169.16    254.28166    254.28166    139326.46    139326.46   -750.48009   -750.48009 
   39000    -26909.75    -26909.75   -27171.563   -27171.563     253.2159     253.2159    139263.26    139263.26   -385.97607   -385.97607 
Loop time of 7.25974 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.901 ns/day, 2.017 hours/ns, 137.746 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9554     | 6.9554     | 6.9554     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034465   | 0.034465   | 0.034465   |   0.0 |  0.47
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24793    | 0.24793    | 0.24793    |   0.0 |  3.42
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284108.0 ave      284108 max      284108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284108
Ave neighs/atom = 35.513500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.926178129874, Press = -0.597496074569809
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000    -26909.75    -26909.75   -27171.563   -27171.563     253.2159     253.2159    139263.26    139263.26   -385.97607   -385.97607 
   40000   -26913.954   -26913.954   -27168.073   -27168.073     245.7747     245.7747    139070.71    139070.71    969.64801    969.64801 
Loop time of 7.25411 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.910 ns/day, 2.015 hours/ns, 137.853 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9495     | 6.9495     | 6.9495     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034654   | 0.034654   | 0.034654   |   0.0 |  0.48
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24798    | 0.24798    | 0.24798    |   0.0 |  3.42
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284420.0 ave      284420 max      284420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284420
Ave neighs/atom = 35.552500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.931874000474, Press = 0.0721946224109474
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -26913.954   -26913.954   -27168.073   -27168.073     245.7747     245.7747    139070.71    139070.71    969.64801    969.64801 
   41000    -26908.75    -26908.75   -27169.506   -27169.506    252.19328    252.19328    139113.69    139113.69    655.91232    655.91232 
Loop time of 7.25431 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.910 ns/day, 2.015 hours/ns, 137.849 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9505     | 6.9505     | 6.9505     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034544   | 0.034544   | 0.034544   |   0.0 |  0.48
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24738    | 0.24738    | 0.24738    |   0.0 |  3.41
Other   |            | 0.0219     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285330.0 ave      285330 max      285330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285330
Ave neighs/atom = 35.666250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.912566240341, Press = 0.519873464421742
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -26908.75    -26908.75   -27169.506   -27169.506    252.19328    252.19328    139113.69    139113.69    655.91232    655.91232 
   42000    -26915.84    -26915.84    -27174.81    -27174.81    250.46657    250.46657    139158.18    139158.18    390.67233    390.67233 
Loop time of 7.24096 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.932 ns/day, 2.011 hours/ns, 138.103 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9374     | 6.9374     | 6.9374     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034398   | 0.034398   | 0.034398   |   0.0 |  0.48
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.24714    | 0.24714    | 0.24714    |   0.0 |  3.41
Other   |            | 0.02199    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285042.0 ave      285042 max      285042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285042
Ave neighs/atom = 35.630250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.898780254686, Press = 0.628470896365638
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -26915.84    -26915.84    -27174.81    -27174.81    250.46657    250.46657    139158.18    139158.18    390.67233    390.67233 
   43000   -26910.377   -26910.377   -27168.458   -27168.458    249.60634    249.60634    139219.24    139219.24   -73.067328   -73.067328 
Loop time of 7.26698 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.889 ns/day, 2.019 hours/ns, 137.609 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.963      | 6.963      | 6.963      |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03449    | 0.03449    | 0.03449    |   0.0 |  0.47
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.24746    | 0.24746    | 0.24746    |   0.0 |  3.41
Other   |            | 0.02195    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284456.0 ave      284456 max      284456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284456
Ave neighs/atom = 35.557000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900021186328, Press = 0.608813541390743
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -26910.377   -26910.377   -27168.458   -27168.458    249.60634    249.60634    139219.24    139219.24   -73.067328   -73.067328 
   44000   -26907.658   -26907.658    -27165.85    -27165.85    249.71418    249.71418    139312.09    139312.09   -711.15787   -711.15787 
Loop time of 7.24847 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.960 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9452     | 6.9452     | 6.9452     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034459   | 0.034459   | 0.034459   |   0.0 |  0.48
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24693    | 0.24693    | 0.24693    |   0.0 |  3.41
Other   |            | 0.02181    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284864.0 ave      284864 max      284864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284864
Ave neighs/atom = 35.608000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900646887287, Press = 0.60581430509758
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -26907.658   -26907.658    -27165.85    -27165.85    249.71418    249.71418    139312.09    139312.09   -711.15787   -711.15787 
   45000   -26913.552   -26913.552   -27171.957   -27171.957    249.92054    249.92054    139332.44    139332.44   -874.60194   -874.60194 
Loop time of 7.23151 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.948 ns/day, 2.009 hours/ns, 138.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9269     | 6.9269     | 6.9269     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034728   | 0.034728   | 0.034728   |   0.0 |  0.48
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.248      | 0.248      | 0.248      |   0.0 |  3.43
Other   |            | 0.02182    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284476.0 ave      284476 max      284476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284476
Ave neighs/atom = 35.559500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.899135264084, Press = -0.191416680381709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -26913.552   -26913.552   -27171.957   -27171.957    249.92054    249.92054    139332.44    139332.44   -874.60194   -874.60194 
   46000   -26903.659   -26903.659   -27168.275   -27168.275    255.92656    255.92656    139152.54    139152.54    533.71978    533.71978 
Loop time of 7.25854 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.903 ns/day, 2.016 hours/ns, 137.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9549     | 6.9549     | 6.9549     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034431   | 0.034431   | 0.034431   |   0.0 |  0.47
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.24714    | 0.24714    | 0.24714    |   0.0 |  3.40
Other   |            | 0.02204    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284094.0 ave      284094 max      284094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284094
Ave neighs/atom = 35.511750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.911528710103, Press = -0.0391543168644516
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -26903.659   -26903.659   -27168.275   -27168.275    255.92656    255.92656    139152.54    139152.54    533.71978    533.71978 
   47000   -26906.875   -26906.875   -27171.558   -27171.558    255.99179    255.99179    139170.89    139170.89    349.86782    349.86782 
Loop time of 7.26887 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.886 ns/day, 2.019 hours/ns, 137.573 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9652     | 6.9652     | 6.9652     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034447   | 0.034447   | 0.034447   |   0.0 |  0.47
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24728    | 0.24728    | 0.24728    |   0.0 |  3.40
Other   |            | 0.02194    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284782.0 ave      284782 max      284782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284782
Ave neighs/atom = 35.597750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910729335597, Press = 0.500146402252882
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -26906.875   -26906.875   -27171.558   -27171.558    255.99179    255.99179    139170.89    139170.89    349.86782    349.86782 
   48000   -26909.969   -26909.969   -27167.909   -27167.909    249.46938    249.46938    139228.82    139228.82   -145.93729   -145.93729 
Loop time of 7.23788 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.937 ns/day, 2.011 hours/ns, 138.162 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9338     | 6.9338     | 6.9338     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034513   | 0.034513   | 0.034513   |   0.0 |  0.48
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.2476     | 0.2476     | 0.2476     |   0.0 |  3.42
Other   |            | 0.02192    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284610.0 ave      284610 max      284610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284610
Ave neighs/atom = 35.576250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.922225342615, Press = 0.574562059235028
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -26909.969   -26909.969   -27167.909   -27167.909    249.46938    249.46938    139228.82    139228.82   -145.93729   -145.93729 
   49000   -26907.368   -26907.368   -27170.292   -27170.292    254.29019    254.29019    139150.18    139150.18    500.36238    500.36238 
Loop time of 7.22397 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.960 ns/day, 2.007 hours/ns, 138.428 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9197     | 6.9197     | 6.9197     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034617   | 0.034617   | 0.034617   |   0.0 |  0.48
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24759    | 0.24759    | 0.24759    |   0.0 |  3.43
Other   |            | 0.02205    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284694.0 ave      284694 max      284694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284694
Ave neighs/atom = 35.586750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.92293398162, Press = 0.69478886870352
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -26907.368   -26907.368   -27170.292   -27170.292    254.29019    254.29019    139150.18    139150.18    500.36238    500.36238 
   50000   -26911.476   -26911.476   -27171.705   -27171.705    251.68429    251.68429    139306.86    139306.86   -676.15482   -676.15482 
Loop time of 7.24233 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.930 ns/day, 2.012 hours/ns, 138.077 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9381     | 6.9381     | 6.9381     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034558   | 0.034558   | 0.034558   |   0.0 |  0.48
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24754    | 0.24754    | 0.24754    |   0.0 |  3.42
Other   |            | 0.02212    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284736.0 ave      284736 max      284736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284736
Ave neighs/atom = 35.592000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.947243908344, Press = 0.89375153629555
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -26911.476   -26911.476   -27171.705   -27171.705    251.68429    251.68429    139306.86    139306.86   -676.15482   -676.15482 
   51000   -26904.825   -26904.825   -27167.391   -27167.391    253.94445    253.94445    139345.46    139345.46   -843.78222   -843.78222 
Loop time of 7.24958 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.918 ns/day, 2.014 hours/ns, 137.939 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9446     | 6.9446     | 6.9446     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03449    | 0.03449    | 0.03449    |   0.0 |  0.48
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24841    | 0.24841    | 0.24841    |   0.0 |  3.43
Other   |            | 0.02201    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284036.0 ave      284036 max      284036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284036
Ave neighs/atom = 35.504500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968339545705, Press = 0.402807938380104
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -26904.825   -26904.825   -27167.391   -27167.391    253.94445    253.94445    139345.46    139345.46   -843.78222   -843.78222 
   52000   -26909.353   -26909.353   -27173.491   -27173.491    255.46454    255.46454    139274.84    139274.84   -403.03409   -403.03409 
Loop time of 7.23575 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.941 ns/day, 2.010 hours/ns, 138.203 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9319     | 6.9319     | 6.9319     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034515   | 0.034515   | 0.034515   |   0.0 |  0.48
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24735    | 0.24735    | 0.24735    |   0.0 |  3.42
Other   |            | 0.02195    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284192.0 ave      284192 max      284192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284192
Ave neighs/atom = 35.524000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968270760729, Press = 0.200906890073957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -26909.353   -26909.353   -27173.491   -27173.491    255.46454    255.46454    139274.84    139274.84   -403.03409   -403.03409 
   53000    -26915.25    -26915.25   -27172.804   -27172.804    249.09635    249.09635    139235.59    139235.59   -172.31611   -172.31611 
Loop time of 7.21385 on 1 procs for 1000 steps with 8000 atoms

Performance: 11.977 ns/day, 2.004 hours/ns, 138.622 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9106     | 6.9106     | 6.9106     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034541   | 0.034541   | 0.034541   |   0.0 |  0.48
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24684    | 0.24684    | 0.24684    |   0.0 |  3.42
Other   |            | 0.0218     |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      284036.0 ave      284036 max      284036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284036
Ave neighs/atom = 35.504500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
139214.400253583

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0